#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/38/2013859.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2013859_Fobs loop_ _publ_author_name 'Schlueter, John A.' 'Geiser, Urs' _publ_section_title ; Potassium carbamoyldicyanomethanide ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m10 _journal_page_last m12 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.168 _cell_angle_gamma 90.000 _cell_length_a 8.2495 _cell_length_b 3.8591 _cell_length_c 19.2181 _exptl_crystal_F_000 296.00 _reflns_d_resolution_high 0.7503 _[local]_cod_data_source_file sk1682Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' K CDM in P2(1)/c, face and SADABS corrected, RT' _shelx_refln_list_code 4 _shelx_f_calc_maximum 88.10 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 2522.10 2816.36 51.91 o 2 0 0 3122.13 3259.86 48.92 o 3 0 0 5253.71 5130.64 76.85 o 4 0 0 0.38 11.80 0.78 o 5 0 0 1950.87 2024.71 31.12 o 6 0 0 896.67 860.48 14.14 o 7 0 0 800.21 746.15 16.40 o 8 0 0 33.74 34.83 3.81 o 9 0 0 104.48 119.38 6.77 o 10 0 0 30.21 32.99 4.14 o 1 1 0 3117.99 2816.09 26.84 o 2 1 0 3614.35 3478.63 39.60 o 3 1 0 22.11 17.52 0.62 o 4 1 0 302.70 307.73 3.83 o 5 1 0 574.71 554.87 6.66 o 6 1 0 147.09 133.05 2.59 o 7 1 0 718.11 712.24 10.92 o 8 1 0 297.51 289.93 7.57 o 9 1 0 129.78 131.37 4.15 o 10 1 0 32.50 35.07 3.17 o 0 2 0 1850.16 1691.55 26.69 o 1 2 0 433.44 425.44 4.66 o 2 2 0 10.60 12.85 0.49 o 3 2 0 534.78 562.92 6.32 o 4 2 0 197.77 201.92 3.08 o 5 2 0 313.77 317.27 5.11 o 6 2 0 371.79 383.01 6.12 o 7 2 0 116.56 120.57 5.40 o 8 2 0 13.27 13.89 3.37 o 9 2 0 43.41 44.38 4.48 o 1 3 0 10.71 9.80 0.61 o 2 3 0 36.83 40.07 1.07 o 3 3 0 0.06 -0.42 0.43 o 4 3 0 1.92 1.85 0.72 o 5 3 0 7.05 8.15 1.21 o 6 3 0 17.17 17.07 1.58 o 7 3 0 5.72 5.48 1.41 o 8 3 0 0.90 2.84 1.87 o 0 4 0 280.39 266.02 7.64 o 1 4 0 1.47 1.38 0.90 o 2 4 0 7.90 9.83 1.09 o 3 4 0 45.94 44.60 2.85 o 4 4 0 0.09 1.73 1.52 o 5 4 0 2.50 1.74 1.64 o 6 4 0 11.69 11.96 2.30 o 1 5 0 86.60 86.26 6.16 o -10 1 1 44.97 53.61 3.53 o -9 1 1 2.52 1.84 1.19 o -8 1 1 57.93 57.46 3.47 o -7 1 1 108.40 101.67 2.71 o -6 1 1 9.94 13.19 0.83 o -5 1 1 15.63 12.87 0.65 o -4 1 1 513.77 542.89 6.01 o -3 1 1 283.74 314.82 3.87 o -2 1 1 194.37 206.80 2.16 o -1 1 1 1090.28 1109.26 15.16 o 0 1 1 826.12 851.99 9.43 o 1 1 1 4.10 3.20 0.27 o 2 1 1 50.93 45.40 0.91 o 3 1 1 357.40 349.88 4.02 o 4 1 1 645.38 708.40 7.72 o 5 1 1 0.71 0.76 0.37 o 6 1 1 571.99 577.29 12.93 o 7 1 1 26.60 26.04 1.40 o 8 1 1 84.14 82.06 4.59 o 9 1 1 145.15 143.78 4.37 o 10 1 1 0.21 0.62 1.41 o -9 2 1 87.35 77.12 5.68 o -8 2 1 60.47 62.03 4.42 o -7 2 1 394.07 400.67 8.35 o -6 2 1 72.04 71.67 2.29 o -5 2 1 448.57 450.31 7.47 o -4 2 1 259.75 252.58 3.91 o -3 2 1 9.74 9.79 0.59 o -2 2 1 207.92 206.47 2.70 o -1 2 1 685.43 683.21 7.09 o 0 2 1 1478.43 1485.11 16.69 o 1 2 1 1413.50 1375.25 13.65 o 2 2 1 1923.87 1878.34 18.04 o 3 2 1 50.23 54.08 1.14 o 4 2 1 1111.15 1077.06 13.92 o 5 2 1 274.84 271.32 4.53 o 6 2 1 262.02 262.35 4.61 o 7 2 1 426.02 432.11 6.93 o 8 2 1 39.90 46.67 2.39 o 9 2 1 31.52 24.85 3.13 o -8 3 1 121.13 112.90 10.51 o -7 3 1 269.47 276.29 14.63 o -6 3 1 5.02 2.77 1.05 o -5 3 1 150.11 151.50 3.59 o -4 3 1 334.74 317.73 5.84 o -3 3 1 105.65 106.02 2.07 o -2 3 1 18.58 19.07 0.84 o -1 3 1 478.56 477.81 5.90 o 0 3 1 46.19 43.88 1.01 o 1 3 1 0.01 -0.17 0.37 o 2 3 1 830.10 790.87 8.96 o 3 3 1 480.79 469.95 6.85 o 4 3 1 42.10 35.72 2.42 o 5 3 1 53.74 52.17 2.37 o 6 3 1 230.00 231.42 5.79 o 7 3 1 32.24 33.60 2.27 o 8 3 1 50.58 49.84 3.45 o -6 4 1 102.40 103.00 4.83 o -5 4 1 287.57 286.60 8.40 o -4 4 1 11.30 10.91 2.35 o -3 4 1 116.03 108.65 4.55 o -2 4 1 74.21 80.98 5.26 o -1 4 1 8.44 8.27 0.99 o 0 4 1 241.34 235.89 4.84 o 1 4 1 311.26 312.72 5.28 o 2 4 1 79.81 78.53 2.23 o 3 4 1 35.54 36.27 2.72 o 4 4 1 133.77 130.45 5.06 o 5 4 1 17.82 16.78 2.20 o 6 4 1 12.21 11.57 2.23 o -1 5 1 9.59 10.69 3.23 o 0 5 1 12.35 12.06 1.73 o 1 5 1 8.82 5.85 3.08 o -10 0 2 87.11 84.57 6.10 o -9 0 2 40.33 48.07 4.38 o -8 0 2 276.40 275.26 10.49 o -7 0 2 3.75 2.10 0.95 o -6 0 2 5.98 12.22 0.91 o -5 0 2 2581.51 2711.12 41.24 o -4 0 2 1641.60 1761.12 27.03 o -3 0 2 125.18 157.89 2.95 o -2 0 2 2.22 0.92 0.37 o -1 0 2 4.06 6.33 0.46 o 0 0 2 8.45 12.66 0.35 o 1 0 2 18.14 26.33 0.79 o 2 0 2 3000.45 3182.00 56.28 o 3 0 2 2714.56 2909.83 70.62 o 4 0 2 605.06 627.74 11.14 o 5 0 2 1455.23 1531.13 23.93 o 6 0 2 18.33 23.87 1.35 o 7 0 2 21.03 19.26 1.35 o 8 0 2 154.38 155.63 5.39 o 9 0 2 7.15 6.73 1.49 o 10 0 2 11.10 15.44 3.16 o -10 1 2 62.74 66.91 10.92 o -9 1 2 110.18 111.52 7.41 o -8 1 2 22.89 27.78 2.42 o -7 1 2 18.03 22.55 1.36 o -6 1 2 767.61 788.10 11.70 o -5 1 2 7.82 7.35 0.76 o -4 1 2 1229.33 1342.27 14.76 o -3 1 2 3788.95 3898.87 39.57 o -2 1 2 679.32 698.34 6.95 o -1 1 2 3423.78 3298.63 40.38 o 0 1 2 420.66 472.64 6.60 o 1 1 2 2.32 3.56 0.25 o 2 1 2 2854.51 2865.97 37.48 o 3 1 2 553.11 515.66 5.70 o 4 1 2 289.90 281.60 3.49 o 5 1 2 252.63 266.28 3.45 o 6 1 2 1.56 0.63 0.52 o 7 1 2 28.60 25.74 1.39 o 8 1 2 56.44 55.60 2.49 o 9 1 2 34.24 31.54 2.50 o 10 1 2 127.30 110.97 4.84 o -9 2 2 3.15 1.13 1.94 o -8 2 2 5.82 7.98 1.40 o -7 2 2 14.85 15.01 1.56 o -6 2 2 2.98 3.61 0.99 o -5 2 2 48.24 51.20 1.81 o -4 2 2 213.57 210.62 4.19 o -3 2 2 95.57 96.32 1.50 o -2 2 2 4.79 7.22 0.39 o -1 2 2 385.90 377.57 4.68 o 0 2 2 0.66 0.66 0.30 o 1 2 2 297.45 307.75 3.48 o 2 2 2 53.48 48.42 0.97 o 3 2 2 47.63 41.49 1.07 o 4 2 2 3.62 1.91 0.47 o 5 2 2 20.39 17.52 1.16 o 6 2 2 67.48 69.68 1.99 o 7 2 2 7.66 8.10 1.42 o 8 2 2 53.99 50.92 2.51 o 9 2 2 0.50 0.72 1.52 o -8 3 2 0.09 -1.46 1.89 o -7 3 2 21.28 20.26 2.32 o -6 3 2 8.33 8.92 1.67 o -5 3 2 112.20 115.93 3.53 o -4 3 2 7.53 6.65 0.93 o -3 3 2 64.90 67.38 1.89 o -2 3 2 3.99 4.84 0.54 o -1 3 2 104.57 100.04 1.87 o 0 3 2 0.01 0.17 0.37 o 1 3 2 10.48 12.59 0.64 o 2 3 2 1.11 0.92 0.49 o 3 3 2 0.06 0.28 0.56 o 4 3 2 4.42 2.98 0.94 o 5 3 2 1.73 1.28 1.02 o 6 3 2 0.10 -0.12 1.53 o 7 3 2 1.10 1.03 1.38 o 8 3 2 42.61 41.16 2.66 o -6 4 2 14.02 17.62 5.76 o -5 4 2 139.24 150.52 5.57 o -4 4 2 97.99 103.78 4.38 o -3 4 2 0.97 -0.53 1.42 o -2 4 2 107.13 113.62 4.63 o -1 4 2 49.04 50.69 1.78 o 0 4 2 0.41 0.72 0.73 o 1 4 2 10.78 9.95 0.87 o 2 4 2 119.64 116.83 4.03 o 3 4 2 15.80 19.26 3.27 o 4 4 2 4.84 2.27 1.52 o 5 4 2 84.32 83.21 4.13 o 6 4 2 2.46 4.00 1.90 o -1 5 2 10.73 7.47 1.76 o 0 5 2 27.11 28.67 2.23 o 1 5 2 82.04 77.61 3.28 o -10 1 3 0.27 2.43 1.79 o -9 1 3 16.39 18.83 2.28 o -8 1 3 19.93 22.70 2.13 o -7 1 3 246.39 244.88 7.03 o -6 1 3 33.02 35.95 1.79 o -5 1 3 54.51 49.49 2.07 o -4 1 3 174.10 158.77 3.76 o -3 1 3 13.68 13.27 0.78 o -2 1 3 2924.37 3002.41 32.79 o -1 1 3 2400.07 2391.76 28.46 o 0 1 3 203.31 217.87 3.64 o 1 1 3 5427.12 5283.70 80.17 o 2 1 3 0.86 0.19 0.22 o 3 1 3 1180.96 1261.09 13.13 o 4 1 3 489.35 504.00 5.75 o 5 1 3 3.15 1.42 0.41 o 6 1 3 6.80 6.18 0.59 o 7 1 3 7.09 6.97 0.75 o 8 1 3 29.19 31.57 2.81 o 9 1 3 11.05 9.00 1.62 o 10 1 3 13.61 16.90 2.17 o -9 2 3 127.59 132.85 5.46 o -8 2 3 19.00 22.13 2.28 o -7 2 3 46.76 43.67 2.23 o -6 2 3 361.81 343.74 7.01 o -5 2 3 25.13 26.58 1.35 o -4 2 3 417.68 395.88 5.97 o -3 2 3 526.03 503.84 5.42 o -2 2 3 196.98 184.61 2.73 o -1 2 3 33.54 21.08 0.81 o 0 2 3 2854.91 2659.33 36.37 o 1 2 3 337.47 333.40 3.74 o 2 2 3 156.79 152.48 2.19 o 3 2 3 1144.92 1137.43 12.13 o 4 2 3 65.37 63.04 1.57 o 5 2 3 286.62 304.20 4.85 o 6 2 3 217.95 207.58 4.44 o 7 2 3 413.19 414.03 13.36 o 8 2 3 50.16 46.02 2.42 o 9 2 3 14.57 11.80 1.54 o -8 3 3 109.68 115.98 4.93 o -7 3 3 284.45 271.91 7.91 o -6 3 3 55.72 58.84 2.91 o -5 3 3 191.30 180.19 5.60 o -4 3 3 122.77 124.96 3.56 o -3 3 3 203.58 195.08 4.10 o -2 3 3 1540.77 1473.13 18.37 o -1 3 3 391.18 375.45 5.60 o 0 3 3 39.01 41.84 1.15 o 1 3 3 773.01 705.13 8.19 o 2 3 3 60.89 59.91 1.57 o 3 3 3 87.78 90.28 2.51 o 4 3 3 517.02 523.19 10.64 o 5 3 3 296.48 285.61 5.75 o 6 3 3 3.21 1.91 0.99 o 7 3 3 37.60 36.61 1.93 o 8 3 3 34.35 34.44 2.54 o -6 4 3 7.52 9.32 2.16 o -5 4 3 20.75 21.92 5.27 o -4 4 3 24.87 28.97 2.51 o -3 4 3 197.15 196.83 7.44 o -2 4 3 78.39 77.85 2.59 o -1 4 3 75.61 74.89 2.59 o 0 4 3 266.69 257.51 4.31 o 1 4 3 30.59 31.83 1.57 o 2 4 3 5.94 7.30 0.82 o 3 4 3 158.33 148.68 4.37 o 4 4 3 38.23 38.32 2.83 o 5 4 3 28.95 33.24 2.86 o 6 4 3 78.41 77.95 4.32 o 0 5 3 0.00 -0.45 1.44 o 1 5 3 0.66 -0.63 1.36 o -10 0 4 23.15 23.23 3.55 o -9 0 4 423.15 386.45 14.88 o -8 0 4 230.20 225.68 9.75 o -7 0 4 150.55 137.56 6.67 o -6 0 4 415.56 361.90 12.59 o -5 0 4 683.41 628.13 13.54 o -4 0 4 1.92 0.67 0.51 o -3 0 4 433.50 365.58 6.12 o -2 0 4 539.50 535.49 8.31 o -1 0 4 1243.63 1284.73 23.66 o 0 0 4 6954.50 7167.34 145.76 o 1 0 4 583.19 565.15 8.02 o 2 0 4 7100.63 7347.04 118.29 o 3 0 4 84.08 125.40 2.41 o 4 0 4 1159.28 1144.19 18.03 o 5 0 4 733.69 779.72 12.87 o 6 0 4 133.53 131.76 3.29 o 7 0 4 3201.84 3124.69 48.18 o 8 0 4 223.05 207.32 6.92 o 9 0 4 30.92 24.67 3.14 o 10 0 4 141.16 138.92 7.86 o -10 1 4 124.06 126.93 5.44 o -9 1 4 8.27 8.44 2.52 o -8 1 4 169.07 170.00 5.81 o -7 1 4 1190.77 1194.33 25.15 o -6 1 4 68.99 73.81 2.64 o -5 1 4 28.22 37.64 2.41 o -4 1 4 473.28 444.32 6.87 o -3 1 4 845.86 877.33 12.87 o -2 1 4 1105.30 1153.17 13.91 o -1 1 4 5574.29 5719.10 57.32 o 0 1 4 7762.38 6703.83 171.07 o 1 1 4 64.53 75.21 1.15 o 2 1 4 2586.16 2522.36 25.63 o 3 1 4 764.40 763.34 9.03 o 4 1 4 77.32 83.08 1.67 o 5 1 4 1339.60 1352.39 14.37 o 6 1 4 841.31 860.19 9.62 o 7 1 4 30.72 31.03 1.32 o 8 1 4 154.79 155.78 4.96 o 9 1 4 203.64 226.63 7.22 o 10 1 4 2.93 0.04 1.81 o -10 2 4 7.55 8.62 3.49 o -9 2 4 98.76 100.52 4.70 o -8 2 4 31.36 31.29 2.71 o -7 2 4 9.82 9.20 1.30 o -6 2 4 75.94 82.41 2.81 o -5 2 4 157.63 147.81 5.13 o -4 2 4 4.63 3.86 0.57 o -3 2 4 34.54 33.04 1.08 o -2 2 4 128.50 127.47 2.09 o -1 2 4 151.84 152.87 2.34 o 0 2 4 345.78 345.57 3.82 o 1 2 4 777.17 770.19 7.84 o 2 2 4 723.83 744.87 8.18 o 3 2 4 106.47 110.42 1.82 o 4 2 4 275.96 286.94 4.10 o 5 2 4 0.02 0.47 0.60 o 6 2 4 43.56 40.84 1.78 o 7 2 4 186.96 192.42 5.46 o 8 2 4 66.32 63.96 2.82 o 9 2 4 6.83 4.78 1.54 o -8 3 4 18.76 18.84 2.52 o -7 3 4 13.36 13.52 1.72 o -6 3 4 184.73 188.40 4.97 o -5 3 4 9.21 7.05 1.25 o -4 3 4 105.85 101.82 3.26 o -3 3 4 6.03 8.09 0.93 o -2 3 4 131.18 134.01 2.72 o -1 3 4 8.86 7.33 0.74 o 0 3 4 0.76 0.49 0.48 o 1 3 4 12.23 14.40 0.77 o 2 3 4 13.94 14.46 1.08 o 3 3 4 0.00 -0.29 0.62 o 4 3 4 1.07 0.64 0.71 o 5 3 4 16.39 19.35 1.34 o 6 3 4 1.55 2.41 0.95 o 7 3 4 9.98 8.79 1.30 o 8 3 4 0.00 -0.79 1.26 o -6 4 4 12.32 14.72 4.02 o -5 4 4 1.49 0.61 1.69 o -4 4 4 0.04 -0.10 2.15 o -3 4 4 13.61 13.92 1.77 o -2 4 4 4.98 6.88 1.03 o -1 4 4 18.96 20.38 1.22 o 0 4 4 94.36 90.05 2.26 o 1 4 4 9.99 13.28 0.95 o 2 4 4 20.95 22.26 1.34 o 3 4 4 8.43 6.65 1.14 o 4 4 4 19.31 19.21 1.81 o 5 4 4 10.51 11.82 1.62 o 6 4 4 5.49 6.04 2.78 o 0 5 4 23.33 22.81 2.02 o 1 5 4 5.59 3.53 1.40 o -10 1 5 44.73 41.64 4.29 o -9 1 5 49.74 42.86 4.24 o -8 1 5 0.54 0.68 2.08 o -7 1 5 335.39 315.16 8.50 o -6 1 5 186.24 190.42 4.32 o -5 1 5 89.85 94.88 3.67 o -4 1 5 244.84 249.88 4.87 o -3 1 5 477.99 485.21 6.45 o -2 1 5 20.31 26.02 0.68 o -1 1 5 1012.24 1063.91 11.57 o 0 1 5 184.34 167.16 3.59 o 1 1 5 392.17 384.16 4.73 o 2 1 5 6.92 5.01 0.40 o 3 1 5 510.81 516.58 5.82 o 4 1 5 431.59 446.72 5.25 o 5 1 5 40.31 44.11 1.47 o 6 1 5 365.69 370.39 4.76 o 7 1 5 15.67 16.88 1.17 o 8 1 5 0.10 -0.50 1.49 o 9 1 5 22.31 22.92 2.24 o 10 1 5 10.93 12.26 2.28 o -10 2 5 22.86 24.49 4.50 o -9 2 5 36.57 34.71 5.17 o -8 2 5 284.72 284.59 8.49 o -7 2 5 2.32 2.78 1.10 o -6 2 5 9.40 8.90 1.21 o -5 2 5 1240.73 1267.67 18.34 o -4 2 5 689.08 715.16 10.85 o -3 2 5 158.56 166.86 4.06 o -2 2 5 895.70 912.67 10.64 o -1 2 5 207.81 205.26 3.24 o 0 2 5 2394.23 2302.83 22.78 o 1 2 5 152.56 131.02 1.96 o 2 2 5 655.87 641.03 7.17 o 3 2 5 111.98 111.32 2.06 o 4 2 5 2.58 3.73 0.54 o 5 2 5 92.22 84.65 2.15 o 6 2 5 27.23 26.46 1.51 o 7 2 5 82.36 78.28 2.64 o 8 2 5 135.08 129.25 3.92 o 9 2 5 121.90 115.23 3.98 o -8 3 5 3.08 5.68 1.76 o -7 3 5 268.68 282.66 6.72 o -6 3 5 364.19 388.17 8.80 o -5 3 5 187.70 184.98 4.74 o -4 3 5 167.78 173.85 3.94 o -3 3 5 701.39 690.62 10.89 o -2 3 5 56.79 58.55 1.57 o -1 3 5 629.90 624.21 7.87 o 0 3 5 866.83 797.32 9.18 o 1 3 5 230.44 221.54 3.76 o 2 3 5 236.06 233.65 3.68 o 3 3 5 346.77 329.11 5.34 o 4 3 5 143.91 138.48 3.36 o 5 3 5 5.13 3.73 0.92 o 6 3 5 241.30 246.88 7.31 o 7 3 5 17.95 17.88 1.55 o 8 3 5 2.72 2.62 1.30 o -6 4 5 79.32 88.58 4.41 o -5 4 5 285.81 317.97 12.49 o -4 4 5 19.66 26.09 3.38 o -3 4 5 15.14 14.15 1.34 o -2 4 5 21.83 26.13 1.61 o -1 4 5 83.31 78.78 2.13 o 0 4 5 11.86 13.04 0.99 o 1 4 5 173.48 168.48 3.30 o 2 4 5 319.53 308.56 6.03 o 3 4 5 9.57 10.83 1.34 o 4 4 5 51.22 54.29 2.78 o 5 4 5 29.92 27.79 2.22 o 6 4 5 0.73 -2.60 2.60 o 1 5 5 22.72 33.38 5.24 o -10 0 6 72.82 74.96 5.74 o -9 0 6 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